Chemical Properties of Hexane, 3-methyl-4-methylene- (CAS 3404-67-9)

InChI

InChI=1S/C8H16/c1-5-7(3)8(4)6-2/h8H,3,5-6H2,1-2,4H3

InChI Key

YXLCVBVDFKWWRW-UHFFFAOYSA-N

Formula

C8H16

SMILES

C=C(CC)C(C)CC

Molecular Weight¹

112.21

CAS

3404-67-9

Other Names

• 2-Ethyl-3-methyl-1-pentene
• 1-Pentene, 2-ethyl-3-methyl
• 2-Ethyl-3-methylpent-1-ene
• 3-methyl-4-methylenehexane

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• Δ_vapH : Enthalpy of vaporization at a given temperature (kJ/mol).
• IE : Ionization energy (eV).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-115.67	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	10.36	kJ/mol	Joback Calculated Property
ΔvapH°	38.90	kJ/mol	NIST
IE	8.90	eV	Relay (1.0) Calculated Property
log10WS	-3.95		Relay (1.0) Calculated Property
logPoct/wat	2.999		Crippen Calculated Property
McVol	119.280	ml/mol	McGowan Calculated Property
Inp	[748.50; 756.90]
Inp	756.90		NIST
Inp	748.50		NIST
Inp	750.00		NIST
Inp	751.00		NIST
Tboil	384.90 ± 2.00	K	NIST
Tc	557.78	K	Relay (1.0) Calculated Property
Tfus	159.76	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
ΔvapH	[36.40; 36.40]	kJ/mol	[345.50; 348.00]
ΔvapH	36.40	kJ/mol	345.50	NIST
ΔvapH	36.40	kJ/mol	348.00	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[165.22; 403.81]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			-8.74800e+00
Coefficient B			7.49660e-01
Coefficient C			-4.39800e-04
Coefficient D			1.02700e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	165.22	J/mol×K	273.00	Calculated Property
Cp,gas	205.97	J/mol×K	353.78	Calculated Property
Cp,gas	242.40	J/mol×K	434.56	Calculated Property
Cp,gas	274.83	J/mol×K	515.33	Calculated Property
Cp,gas	303.61	J/mol×K	596.11	Calculated Property
Cp,gas	329.03	J/mol×K	676.89	Calculated Property
Cp,gas	351.44	J/mol×K	757.67	Calculated Property
Cp,gas	371.16	J/mol×K	838.44	Calculated Property
Cp,gas	388.51	J/mol×K	919.22	Calculated Property
Cp,gas	403.81	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Hexane, 3-methyl-4-methylene-.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
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